Compound Detail
CHEMBL118812
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Basic Information
| ChEMBL ID | CHEMBL118812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBEUKMLEXDGSBY-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
4.95
ALogP
5
HBA
1
HBD
81.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 6.89 | 6.89 | 130.0 | 2 |
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior... | 23017888 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reducti... | 28841513 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 420.0 | nM | 6.38 | Inhibitory activity against phosphodiesterase 5 from human platelets | 7658441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7658441 | 10.1021/jm00018a014 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 23017888 | 10.1016/j.bmcl.2012.08.024 | Multidrug resistance-associated protein 1 | 1 |
| 23017888 | 10.1016/j.bmcl.2012.08.024 | ATP-dependent translocase ABCB1 | 1 |
| 23017888 | 10.1016/j.bmcl.2012.08.024 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 24184213 | 10.1016/j.bmc.2013.10.007 | MDCK-II | 1 |
| 24184213 | 10.1016/j.bmc.2013.10.007 | Molecular identity unknown | 1 |
| 24184213 | 10.1016/j.bmc.2013.10.007 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 24184213 | 10.1016/j.bmc.2013.10.007 | ATP-dependent translocase ABCB1 | 1 |
| 24184213 | 10.1016/j.bmc.2013.10.007 | ADMET | 1 |
| 24184213 | 10.1016/j.bmc.2013.10.007 | MDCK | 1 |
| 24184213 | 10.1016/j.bmc.2013.10.007 | Multidrug resistance-associated protein 1 | 1 |
| 28841513 | 10.1016/j.ejmech.2017.08.020 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 30390439 | 10.1016/j.ejmech.2018.10.026 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
Data from ChEMBL 36 via Core Engine